STRUCTURES AND STABILITIES OF HYDROFULLERENES C60H(N)

Authors
CLARE BW KEPERT DL
Citation
Bw. Clare et Dl. Kepert, STRUCTURES AND STABILITIES OF HYDROFULLERENES C60H(N), Journal of molecular structure. Theochem, 100(1), 1993, pp. 45-52
Citations number
15
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
100
Issue
1
Year of publication
1993
Pages
45 - 52
Database
ISI
SICI code
0166-1280(1993)100:1<45:SASOHC>2.0.ZU;2-L
Abstract
The stabilities of the different isomers of C60Hn have been calculated using the AM1 hamiltonian and the program MOPAC 6.0. The most stable isomer of C60H2 has the two CH groups forming an edge between two hexa gonal faces (the hex-hex edges) of the truncated icosahedral structure of C60. Successive pairs of hydrogen atoms add to successive hex-hex edges, the centres of which are arranged in an octahedral manner about the truncated icosahedron.